3D Mol Similar

XPhos Pd G1

: Iupac Name：chloropalladium(1+);dicyclohexyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;2-phenylethanamine; CAS No.: 1028206-56-5; Molecular Weight：738.76100; Modify Date.: 2022-11-24 03:48

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1. Names and Identifiers

: 1.1 Name; XPhos Pd G1; 1.2 Synonyms; [2-(2-Aminoethyl)phenyl](chloro)palladium - dicyclohexyl(2',4',6'-triisopropyl-2-biphenylyl)phosphine (1:1) [2-(2-AMinoethyl)phenyl](chloro)palladiuM-dicyclohexyl(2',4',6'-triisopropyl-2-biphenylyl)phosphine (1:1) 8-(p-Phenylbenzyl)atropinium bromide Bromure de xenytropium [INN-French] Bromuro de xenitropio [INN-Spanish] Chloro(2-dicyclohexylphosphino-2',4',6'-tri-i-propyl-1,1'-biphenyl)[2-(2-aminoethyl)phenyl] palladium(II) methyl-t-butylether adduct Chloro(2-dicyclohexylphosphino-2',4,6'-tri-i-propyl-1,1'-biphenyl)[2-(2-aminoethyl)phenyl] palladium(II) methyl-t-butylether adduct Chloro(2-dicyclohexylphosphino-2',4',6'-tri-i-propyl-1,1'-biphenyl)[2-(2-aminoethyl)phenyl]palladium(II) chloro(2-dicyclohexylphosphino-2',4',6'-triisopropyl-1,1'-biphenyl)[2-(2'-amino-1,1'-biphenyl)]palladium(II) Chloro(2-dicyclohexylphosphino-2',4',6'-triisopropyl-1,1'-biphenyl)[2-(2-aminoethyl)phenyl]palladium(II) Dendrepar Gastripon Gastropin N-(p-Biphenylmethyl)-atropinium bromide Palladium, [2-(2-aminoethyl)phenyl]chloro-, compd. with dicyclohexyl[2',4',6'-tris(1-methylethyl)[1,1'-biphenyl]-2-yl]phosphine (1:1) Xenytropii bromidum [INN-Latin] Xenytropinium Xenytropium bromide Xenytropiumbromid X-Phos biphenyl precatalyst XPhos Palladacycle XPhos Pd XPhos precatalyst X-Phos pre-catalyst; View all

1.3 CAS No.: 1028206-56-5

1.4 CID: 24886384

1.5 EINECS(EC#): 1592732-453-0

1.6 Molecular Formula: C41H59ClNPPd (isomer)

1.7 Inchi: InChI=1S/C33H49P.C8H10N.ClH.Pd/c1-23(2)26-21-30(24(3)4)33(31(22-26)25(5)6)29-19-13-14-20-32(29)34(27-15-9-7-10-16-27)28-17-11-8-12-18-28;9-7-6-8-4-2-1-3-5-8;;/h13-14,19-25,27-28H,7-12,15-18H2,1-6H3;1-4H,6-7,9H2;1H;/q;-1;;+2/p-1

1.8 InChIkey: NMMPMZWIIQCZBA-UHFFFAOYSA-M

1.9 Canonical Smiles: CC(C)C1=CC(=C(C(=C1)C(C)C)C2=CC=CC=C2P(C3CCCCC3)C4CCCCC4)C(C)C.C1=CC=C([C-]=C1)CCN.Cl[Pd+]

1.10 Isomers Smiles: CC(C)C1=CC(=C(C(=C1)C(C)C)C2=CC=CC=C2P(C3CCCCC3)C4CCCCC4)C(C)C.C1=CC=C([C-]=C1)CCN.Cl[Pd+]

2. Properties

2.1 Melting point: 205-210°C

2.1 Precise Quality: 737.31100

2.1 PSA: 39.61000

2.1 logP: 9.18870

2.1 Appearance: white Powder

2.2 Color/Form: white

3. Safety and Handling

3.1 Symbol: GHS07;

3.1 Hazard Codes: Xi

3.1 Signal Word: Warning

3.1 Risk Statements: 36/37/38-52/53

3.1 Safety Statements: 26-61

3.1 Hazard Declaration: H315; H319; H335; H412

3.1 RIDADR: NONH for all modes of transport

3.1 Caution Statement: P261-P273-P305 + P351 + P338

3.1 WGK Germany: 3

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin irritation, Category 2

Eye irritation, Category 2

Specific target organ toxicity – single exposure, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H315 Causes skin irritation H319 Causes serious eye irritation H335 May cause respiratory irritation
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P280 Wear protective gloves/protective clothing/eye protection/face protection. P261 Avoid breathing dust/fume/gas/mist/vapours/spray. P271 Use only outdoors or in a well-ventilated area.
Response	P302+P352 IF ON SKIN: Wash with plenty of water/... P321 Specific treatment (see ... on this label). P332+P313 If skin irritation occurs: Get medical advice/attention. P362+P364 Take off contaminated clothing and wash it before reuse. P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. P337+P313 If eye irritation persists: Get medical advice/attention. P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing. P312 Call a POISON CENTER/doctor/…if you feel unwell.
Storage	P403+P233 Store in a well-ventilated place. Keep container tightly closed. P405 Store locked up.
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

View all

5. NMR Spectrum

13C NMR : Predict

1H NMR : Predict

6. Other Information

6.0 Uses: XPhos Pd G1 is used as androgen receptor modulator for treatment of disorders including prostate cancer.

6.1 Uses

Application Guide for Palladium Catalyzed Cross-Coupling Reactions

Catalyst used for:

Amination / cyclization reactions
C-N bond-forming reactions via packed-bed microreactors
Boration of aryl chlorides
Arylation of oxazole
Cross-coupling reactions

7. Computational chemical data

Molecular Weight: 738.76100g/mol
Molecular Formula: C₄₁H₅₉ClNPPd
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 737.31085
Monoisotopic Mass: 737.31085
Complexity: 718
Rotatable Bond Count: 9
Hydrogen Bond Donor Count: 1
Hydrogen Bond Acceptor Count: 2
Topological Polar Surface Area: 26
Heavy Atom Count: 45
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 3
CACTVS Substructure Key Fingerprint: AAADcfB+AAIEAAAAAAgAAAAAAAAAAAAAAAAwYMGCAAAAAAABQAAAHAgQAAAADQDJGAQyAIBAACCAAiBCAAACAAAgAAAIiIAAAIgIICKAkRCAIAAgkAAIiAcAgMAOwAACAAAQAACAAAQAACAAAAAAAAAAAA==

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